CID 459990

(4r)-5-[[(3s,6r,9s,12r,15s,18r,21s)-6,12-bis(hydroxymethyl)-9,15-diisobutyl-22-methyl-2,5,8,11,14,17,20-heptaoxo-3,18-disec-butyl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2s)-2-(3-hydroxynonanoylamino)-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C54H95N9O16
SMILES
CCCCCCC(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)C(C)CC)CC(C)C)CO)CC(C)C)CO)C(C)CC)C)O
InChI
InChI=1S/C54H95N9O16/c1-13-16-17-18-19-34(66)25-41(67)55-36(22-28(4)5)47(71)56-35(20-21-42(68)69)46(70)63-45-33(12)79-54(78)44(32(11)15-3)62-51(75)40(27-65)60-48(72)37(23-29(6)7)57-50(74)39(26-64)59-49(73)38(24-30(8)9)58-52(76)43(31(10)14-2)61-53(45)77/h28-40,43-45,64-66H,13-27H2,1-12H3,(H,55,67)(H,56,71)(H,57,74)(H,58,76)(H,59,73)(H,60,72)(H,61,77)(H,62,75)(H,63,70)(H,68,69)/t31?,32?,33?,34?,35-,36+,37+,38+,39-,40-,43-,44+,45+/m1/s1
InChIKey
YKFINAHPZOUPMT-BQRHXMIHSA-N
Compound name
(4R)-5-[[(3S,6R,9S,12R,15S,18R,21S)-3,18-di(butan-2-yl)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-(3-hydroxynonanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1125.6897 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1126.6970 335.4
[M+Na]+ 1148.6789 329.6
[M-H]- 1124.6824 330.0
[M+NH4]+ 1143.7235 330.7
[M+K]+ 1164.6529 309.7
[M+H-H2O]+ 1108.6870 304.5
[M+HCOO]- 1170.6879 330.0
[M+CH3COO]- 1184.7036 331.4
[M+Na-2H]- 1146.6644 352.9
[M]+ 1125.6892 343.0
[M]- 1125.6902 343.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.