CID 15837270

[d-asp3,(e)-dhb7]mc-htyr

Structural Information

Molecular Formula
C52H72N10O13
SMILES
C/C=C/1\C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C(=O)O)CCC3=CC=C(C=C3)O)C
InChI
InChI=1S/C52H72N10O13/c1-7-36-47(68)56-32(5)46(67)60-39(22-18-33-16-19-35(63)20-17-33)49(70)62-41(51(73)74)28-44(65)58-38(14-11-25-55-52(53)54)48(69)59-37(31(4)45(66)61-40(50(71)72)23-24-43(64)57-36)21-15-29(2)26-30(3)42(75-6)27-34-12-9-8-10-13-34/h7-10,12-13,15-17,19-21,26,30-32,37-42,63H,11,14,18,22-25,27-28H2,1-6H3,(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+,36-7+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1
InChIKey
VRSPDCJDWOZKSK-FDUALHMESA-N
Compound name
(2E,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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

1044.5281 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.5354 306.3
[M+Na]+ 1067.5173 305.9
[M-H]- 1043.5208 296.8
[M+NH4]+ 1062.5619 302.1
[M+K]+ 1083.4913 283.8
[M+H-H2O]+ 1027.5254 271.0
[M+HCOO]- 1089.5263 302.1
[M+CH3COO]- 1103.5420 304.2
[M+Na-2H]- 1065.5028 316.4
[M]+ 1044.5276 316.4
[M]- 1044.5286 316.4
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.