CID 155802056

[d-leu1]mc-mr

Structural Information

Molecular Formula
C51H78N10O12S
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)CCSC)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/C51H78N10O12S/c1-28(2)25-39-48(68)57-37(22-24-74-10)47(67)60-42(50(71)72)32(6)44(64)56-36(17-14-23-54-51(52)53)46(66)55-35(19-18-29(3)26-30(4)40(73-9)27-34-15-12-11-13-16-34)31(5)43(63)58-38(49(69)70)20-21-41(62)61(8)33(7)45(65)59-39/h11-13,15-16,18-19,26,28,30-32,35-40,42H,7,14,17,20-25,27H2,1-6,8-10H3,(H,55,66)(H,56,64)(H,57,68)(H,58,63)(H,59,65)(H,60,67)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-26+/t30-,31-,32-,35-,36-,37-,38+,39+,40-,42+/m0/s1
InChIKey
FYIBLVGHTIMAGG-OIGYFXLDSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[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)-8-(2-methylsulfanylethyl)-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

1054.5521 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.5594 315.8
[M+Na]+ 1077.5413 316.8
[M-H]- 1053.5448 307.5
[M+NH4]+ 1072.5859 312.5
[M+K]+ 1093.5153 292.1
[M+H-H2O]+ 1037.5494 283.0
[M+HCOO]- 1099.5503 312.3
[M+CH3COO]- 1113.5660 314.2
[M+Na-2H]- 1075.5268 327.4
[M]+ 1054.5516 330.6
[M]- 1054.5526 330.6
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.