CID 155802273

[d-leu1]mc-m(o2)r

Structural Information

Molecular Formula
C51H78N10O14S
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)CCS(=O)(=O)C)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/C51H78N10O14S/c1-28(2)25-39-48(68)57-37(22-24-76(10,73)74)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(75-9)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
PSBIEJGKICVXRC-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-methylsulfonylethyl)-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

1086.542 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.5493 311.6
[M+Na]+ 1109.5312 312.2
[M-H]- 1085.5347 304.1
[M+NH4]+ 1104.5758 308.2
[M+K]+ 1125.5052 287.0
[M+H-H2O]+ 1069.5393 278.8
[M+HCOO]- 1131.5402 308.1
[M+CH3COO]- 1145.5559 310.1
[M+Na-2H]- 1107.5167 323.2
[M]+ 1086.5415 323.9
[M]- 1086.5425 323.9
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.