CID 155802159

Dtxsid201046774

Structural Information

Molecular Formula
C50H76N10O12
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)CC(C)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C
InChI
InChI=1S/C50H76N10O12/c1-27(2)22-37-46(67)58-38(23-28(3)4)47(68)59-39(49(71)72)26-41(62)54-35(16-13-21-53-50(51)52)45(66)55-34(18-17-29(5)24-30(6)40(61)25-33-14-11-10-12-15-33)31(7)43(64)56-36(48(69)70)19-20-42(63)60(9)32(8)44(65)57-37/h10-12,14-15,17-18,24,27-28,30-31,34-40,61H,8,13,16,19-23,25-26H2,1-7,9H3,(H,54,62)(H,55,66)(H,56,64)(H,57,65)(H,58,67)(H,59,68)(H,69,70)(H,71,72)(H4,51,52,53)/b18-17+,29-24+/t30-,31-,34-,35-,36+,37+,38-,39+,40-/m0/s1
InChIKey
KIYYTZXXJAGYEI-AGNPPKSKSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,19-dimethyl-2-methylidene-5,8-bis(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

1008.5644 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.5717 311.7
[M+Na]+ 1031.5536 310.0
[M-H]- 1007.5571 302.8
[M+NH4]+ 1026.5982 307.2
[M+K]+ 1047.5276 287.2
[M+H-H2O]+ 991.56166 276.9
[M+HCOO]- 1053.5626 307.1
[M+CH3COO]- 1067.5783 309.1
[M+Na-2H]- 1029.5391 322.6
[M]+ 1008.5639 322.3
[M]- 1008.5649 322.3
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.