CID 89489063

6683-17-6

Structural Information

Molecular Formula
C51H96N16O14
SMILES
CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(C)O)C(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=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)CCN)CC(C)C)C(C)O)CCN)CCN)C(C)O
InChI
InChI=1S/C51H96N16O14/c1-8-27(4)11-9-10-12-38(71)58-31(13-19-52)46(76)66-40(29(6)69)50(80)63-34(16-22-55)43(73)61-36-18-24-57-49(79)39(28(5)68)65-47(77)35(17-23-56)60-42(72)33(15-21-54)62-51(81)41(30(7)70)67-48(78)37(25-26(2)3)64-44(74)32(14-20-53)59-45(36)75/h26-37,39-41,68-70H,8-25,52-56H2,1-7H3,(H,57,79)(H,58,71)(H,59,75)(H,60,72)(H,61,73)(H,62,81)(H,63,80)(H,64,74)(H,65,77)(H,66,76)(H,67,78)/t27?,28?,29?,30?,31-,32-,33-,34+,35-,36-,37+,39-,40-,41-/m0/s1
InChIKey
XRBFWBMDMQIAQF-QWWKCOAGSA-N
Compound name
N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

41
Patents

1156.7292 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1157.7365 323.2
[M+Na]+ 1179.7184 313.6
[M-H]- 1155.7219 314.9
[M+NH4]+ 1174.7630 316.5
[M+K]+ 1195.6924 303.3
[M+H-H2O]+ 1139.7265 288.6
[M+HCOO]- 1201.7274 315.5
[M+CH3COO]- 1215.7431 316.7
[M+Na-2H]- 1177.7039 346.9
[M]+ 1156.7287 323.4
[M]- 1156.7297 323.4
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

patents stripe