CID 155802093

Ns00114433

Structural Information

Molecular Formula
C48H72N10O12
SMILES
CC=C1C(=O)NCC(=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)CCCCN=C(N)N)C(=O)O)CC(C)C
InChI
InChI=1S/C48H72N10O12/c1-8-32-43(63)52-26-41(61)55-36(22-27(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-12-13-21-51-48(49)50)44(64)56-33(30(6)42(62)57-35(46(66)67)19-20-39(59)53-32)18-17-28(4)23-29(5)38(70-7)24-31-14-10-9-11-15-31/h8-11,14-15,17-18,23,27,29-30,33-38H,12-13,16,19-22,24-26H2,1-7H3,(H,52,63)(H,53,59)(H,54,60)(H,55,61)(H,56,64)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,28-23+,32-8?/t29-,30-,33-,34-,35+,36-,37+,38-/m0/s1
InChIKey
HPNBXNCKNWSRPX-RYDRMDOGSA-N
Compound name
(8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-8-(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

980.53314 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.54042 302.9
[M+Na]+ 1003.5224 300.7
[M-H]- 979.52586 292.4
[M+NH4]+ 998.56696 297.9
[M+K]+ 1019.4963 279.1
[M+H-H2O]+ 963.53040 267.5
[M+HCOO]- 1025.5313 298.0
[M+CH3COO]- 1039.5470 300.2
[M+Na-2H]- 1001.5078 312.0
[M]+ 980.53259 311.0
[M]- 980.53369 311.0
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.