CID 146684772

[d-leu1]mc-rr

Structural Information

Molecular Formula
C52H81N13O12
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C52H81N13O12/c1-28(2)25-39-48(72)61-37(18-14-24-58-52(55)56)47(71)64-42(50(75)76)32(6)44(68)60-36(17-13-23-57-51(53)54)46(70)59-35(20-19-29(3)26-30(4)40(77-9)27-34-15-11-10-12-16-34)31(5)43(67)62-38(49(73)74)21-22-41(66)65(8)33(7)45(69)63-39/h10-12,15-16,19-20,26,28,30-32,35-40,42H,7,13-14,17-18,21-25,27H2,1-6,8-9H3,(H,59,70)(H,60,68)(H,61,72)(H,62,67)(H,63,69)(H,64,71)(H,73,74)(H,75,76)(H4,53,54,57)(H4,55,56,58)/b20-19+,29-26+/t30-,31-,32-,35-,36-,37-,38+,39+,40-,42+/m0/s1
InChIKey
BMULUGRVOLWIKI-AHYMVQLDSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1079.6128 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1080.6201 324.9
[M+Na]+ 1102.6020 321.6
[M-H]- 1078.6055 316.0
[M+NH4]+ 1097.6466 320.1
[M+K]+ 1118.5760 302.4
[M+H-H2O]+ 1062.6101 289.9
[M+HCOO]- 1124.6110 319.5
[M+CH3COO]- 1138.6267 321.0
[M+Na-2H]- 1100.5875 341.5
[M]+ 1079.6123 335.3
[M]- 1079.6133 335.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.