CID 155802240

[d-asp(3),admadda5]mc-hphr

Structural Information

Molecular Formula
C53H72N10O13
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[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)C)CCC2=CC=CC=C2)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC(=O)C)/C
InChI
InChI=1S/C53H72N10O13/c1-30(27-31(2)43(76-35(6)64)28-37-17-12-9-13-18-37)20-22-38-32(3)46(67)61-41(51(72)73)24-25-45(66)63(7)34(5)48(69)57-33(4)47(68)60-40(23-21-36-15-10-8-11-16-36)50(71)62-42(52(74)75)29-44(65)58-39(49(70)59-38)19-14-26-56-53(54)55/h8-13,15-18,20,22,27,31-33,38-43H,5,14,19,21,23-26,28-29H2,1-4,6-7H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b22-20+,30-27+/t31-,32-,33+,38-,39-,40-,41+,42+,43-/m0/s1
InChIKey
ODKCYVGYQFUVCB-ISQUMXADSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-(2-phenylethyl)-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

1056.5281 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.5354 312.2
[M+Na]+ 1079.5173 311.8
[M-H]- 1055.5208 303.8
[M+NH4]+ 1074.5619 308.3
[M+K]+ 1095.4913 288.1
[M+H-H2O]+ 1039.5254 276.6
[M+HCOO]- 1101.5263 308.2
[M+CH3COO]- 1115.5420 310.1
[M+Na-2H]- 1077.5028 322.6
[M]+ 1056.5276 324.8
[M]- 1056.5286 324.8
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

No patent data available for this compound.